REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1e0q_8_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLDG KTITLEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.501 4.480 0.034 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 Q N 1.424 121.261 119.800 0.062 0.000 2.304 2 Q HA 0.380 4.745 4.340 0.043 0.000 0.270 2 Q C -1.296 174.778 176.000 0.123 0.000 1.035 2 Q CA -0.606 55.252 55.803 0.092 0.000 0.781 2 Q CB 2.636 31.474 28.738 0.166 0.000 1.261 2 Q HN 0.096 8.406 8.270 0.066 0.000 0.444 3 I N 5.030 125.642 120.570 0.070 0.000 2.410 3 I HA 0.280 4.535 4.170 0.141 0.000 0.286 3 I C -2.235 173.903 176.117 0.034 0.000 1.009 3 I CA -0.096 61.250 61.300 0.077 0.000 1.111 3 I CB 2.556 40.574 38.000 0.029 0.000 1.262 3 I HN 0.072 8.281 8.210 -0.002 0.000 0.443 4 F N 8.126 128.076 119.950 -0.000 0.000 2.450 4 F HA 0.357 4.884 4.527 -0.000 0.000 0.332 4 F C -0.172 175.628 175.800 -0.000 0.000 1.093 4 F CA -0.820 57.180 58.000 -0.000 0.000 1.003 4 F CB 2.753 41.753 39.000 -0.000 0.000 1.151 4 F HN 0.199 8.701 8.300 0.337 0.000 0.474 5 V N 1.774 121.789 119.914 0.169 0.000 2.686 5 V HA 0.463 4.651 4.120 0.113 0.000 0.306 5 V C -1.987 174.175 176.094 0.113 0.000 1.065 5 V CA -1.489 60.873 62.300 0.104 0.000 0.894 5 V CB 2.120 33.965 31.823 0.036 0.000 1.004 5 V HN 0.183 8.437 8.190 0.107 0.000 0.424 6 K N 5.289 125.746 120.400 0.094 0.000 2.259 6 K HA 0.655 5.027 4.320 0.086 0.000 0.252 6 K C -0.006 176.622 176.600 0.046 0.000 0.936 6 K CA -0.901 55.432 56.287 0.077 0.000 0.810 6 K CB 2.255 34.800 32.500 0.075 0.000 1.143 6 K HN 0.171 8.470 8.250 0.082 0.000 0.427 7 T N 0.740 115.317 114.554 0.038 0.000 2.885 7 T HA 0.364 4.727 4.350 0.023 0.000 0.285 7 T C 1.096 175.809 174.700 0.022 0.000 1.019 7 T CA -1.123 60.992 62.100 0.025 0.000 1.010 7 T CB 1.697 70.577 68.868 0.020 0.000 1.022 7 T HN 0.068 8.334 8.240 0.043 0.000 0.466 8 L N 1.832 123.065 121.223 0.016 0.000 2.362 8 L HA -0.178 4.171 4.340 0.014 0.000 0.219 8 L C 0.868 177.746 176.870 0.012 0.000 1.134 8 L CA 1.846 56.694 54.840 0.013 0.000 0.807 8 L CB 0.028 42.094 42.059 0.010 0.000 0.927 8 L HN 0.390 8.630 8.230 0.015 0.000 0.447 9 D N -1.035 119.372 120.400 0.012 0.000 2.149 9 D HA -0.092 4.553 4.640 0.009 0.000 0.201 9 D C 0.406 176.713 176.300 0.012 0.000 0.972 9 D CA 1.102 55.108 54.000 0.010 0.000 0.835 9 D CB 0.291 41.097 40.800 0.009 0.000 0.966 9 D HN 0.053 8.381 8.370 0.013 0.050 0.476 10 G N -1.083 107.726 108.800 0.015 0.000 2.565 10 G HA2 -0.257 3.712 3.960 0.015 0.000 0.156 10 G HA3 -0.257 3.715 3.960 0.020 0.000 0.156 10 G C -1.382 173.530 174.900 0.021 0.000 1.074 10 G CA -0.349 44.762 45.100 0.018 0.000 0.804 10 G HN -0.396 7.904 8.290 0.017 0.000 0.496 11 K N 0.468 120.883 120.400 0.025 0.000 2.464 11 K HA 0.455 4.792 4.320 0.027 0.000 0.253 11 K C -1.958 174.668 176.600 0.043 0.000 0.933 11 K CA -1.091 55.212 56.287 0.027 0.000 0.801 11 K CB 3.179 35.689 32.500 0.016 0.000 1.271 11 K HN -0.335 7.931 8.250 0.027 0.000 0.430 12 T N 1.532 116.117 114.554 0.052 0.000 2.928 12 T HA 0.702 5.109 4.350 0.095 0.000 0.296 12 T C -0.659 174.058 174.700 0.029 0.000 1.000 12 T CA -0.925 61.228 62.100 0.088 0.000 0.989 12 T CB 1.046 70.014 68.868 0.166 0.000 1.005 12 T HN 0.067 8.331 8.240 0.040 0.000 0.442 13 I N 1.043 121.587 120.570 -0.043 0.000 2.692 13 I HA 0.422 4.479 4.170 -0.189 0.000 0.293 13 I C -2.049 173.841 176.117 -0.378 0.000 1.200 13 I CA -0.275 60.920 61.300 -0.174 0.000 1.036 13 I CB 3.277 41.213 38.000 -0.107 0.000 1.258 13 I HN 0.162 8.370 8.210 -0.004 0.000 0.421 14 T N 4.881 119.097 114.554 -0.562 0.000 2.887 14 T HA 0.645 4.763 4.350 -0.608 -0.133 0.288 14 T C -0.876 173.616 174.700 -0.346 0.000 1.021 14 T CA -1.104 60.572 62.100 -0.707 0.000 1.000 14 T CB 1.540 69.524 68.868 -1.472 0.000 1.034 14 T HN -0.061 7.914 8.240 -0.442 0.000 0.467 15 L N 5.970 127.048 121.223 -0.241 0.000 2.365 15 L HA 0.434 4.699 4.340 -0.125 0.000 0.273 15 L C -2.185 174.630 176.870 -0.092 0.000 1.000 15 L CA -0.051 54.709 54.840 -0.132 0.000 0.819 15 L CB 2.886 44.890 42.059 -0.092 0.000 1.284 15 L HN 0.325 8.404 8.230 -0.252 0.000 0.418 16 E N 2.619 122.780 120.200 -0.065 0.000 2.266 16 E HA 0.306 4.640 4.350 -0.027 0.000 0.268 16 E C -1.301 175.285 176.600 -0.024 0.000 0.879 16 E CA -1.223 55.156 56.400 -0.036 0.000 0.762 16 E CB 3.167 32.849 29.700 -0.030 0.000 1.199 16 E HN 0.121 8.441 8.360 -0.067 0.000 0.422 17 V N 0.000 119.906 119.914 -0.013 0.000 0.000 17 V HA 0.000 4.113 4.120 -0.012 0.000 0.000 17 V CA 0.000 62.294 62.300 -0.009 0.000 0.000 17 V CB 0.000 31.820 31.823 -0.006 0.000 0.000 17 V HN 0.000 8.185 8.190 -0.009 0.000 0.000